REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y5y_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N -0.459 119.938 120.400 -0.006 0.000 6.527 3 K HA -0.140 4.180 4.320 -0.000 0.000 0.707 3 K C -1.463 175.136 176.600 -0.002 0.000 2.023 3 K CA 1.125 57.409 56.287 -0.004 0.000 1.629 3 K CB -1.415 31.083 32.500 -0.003 0.000 1.835 3 K HN 0.910 nan 8.250 nan 0.000 0.314 4 I N 4.472 125.040 120.570 -0.002 0.000 2.437 4 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 4 I C 1.105 177.226 176.117 0.006 0.000 1.028 4 I CA -0.136 61.165 61.300 0.003 0.000 1.142 4 I CB 1.685 39.686 38.000 0.002 0.000 1.266 4 I HN 0.694 nan 8.210 nan 0.000 0.461 5 T N 1.351 115.910 114.554 0.008 0.000 3.054 5 T HA 0.313 4.662 4.350 -0.000 0.000 0.255 5 T C 0.336 175.044 174.700 0.014 0.000 1.035 5 T CA -0.106 62.000 62.100 0.010 0.000 0.941 5 T CB 0.003 68.875 68.868 0.007 0.000 1.026 5 T HN 0.578 nan 8.240 nan 0.000 0.533 6 K N -0.349 120.062 120.400 0.017 0.000 2.556 6 K HA 0.597 4.917 4.320 -0.000 0.000 0.289 6 K C -1.487 175.128 176.600 0.026 0.000 1.040 6 K CA -1.062 55.237 56.287 0.020 0.000 0.894 6 K CB 1.068 33.577 32.500 0.015 0.000 1.547 6 K HN -0.129 nan 8.250 nan 0.000 0.417 7 V N 2.239 122.169 119.914 0.027 0.000 2.585 7 V HA 0.067 4.187 4.120 -0.000 0.000 0.296 7 V C -0.347 175.765 176.094 0.029 0.000 1.035 7 V CA 0.246 62.566 62.300 0.033 0.000 1.084 7 V CB 0.589 32.430 31.823 0.030 0.000 0.953 7 V HN 0.536 nan 8.190 nan 0.000 0.483 8 Q N 3.415 123.236 119.800 0.034 0.000 2.372 8 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 8 Q C -1.101 174.920 176.000 0.035 0.000 1.078 8 Q CA -0.618 55.202 55.803 0.029 0.000 0.806 8 Q CB 2.532 31.284 28.738 0.023 0.000 1.332 8 Q HN 0.503 nan 8.270 nan 0.000 0.435 9 V N 0.355 120.288 119.914 0.032 0.000 2.513 9 V HA 0.927 5.047 4.120 -0.000 0.000 0.299 9 V C 0.231 176.344 176.094 0.030 0.000 1.035 9 V CA -0.610 61.712 62.300 0.037 0.000 0.889 9 V CB 1.882 33.727 31.823 0.037 0.000 0.988 9 V HN 0.838 nan 8.190 nan 0.000 0.440 10 G N 2.272 111.092 108.800 0.033 0.000 2.619 10 G HA2 0.732 4.692 3.960 -0.000 0.000 0.296 10 G HA3 0.732 4.692 3.960 -0.000 0.000 0.296 10 G C -1.625 173.295 174.900 0.033 0.000 1.334 10 G CA -0.285 44.830 45.100 0.025 0.000 0.934 10 G HN 0.591 nan 8.290 nan 0.000 0.476 11 E N -0.510 119.712 120.200 0.036 0.000 2.392 11 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 11 E C -1.535 175.099 176.600 0.057 0.000 0.964 11 E CA -0.767 55.672 56.400 0.064 0.000 0.777 11 E CB 2.382 32.135 29.700 0.089 0.000 1.249 11 E HN 1.214 nan 8.360 nan 0.000 0.449 12 A N 2.283 125.160 122.820 0.095 0.000 2.605 12 A HA 0.630 4.950 4.320 -0.000 0.000 0.294 12 A C -2.186 175.436 177.584 0.063 0.000 1.062 12 A CA -0.653 51.413 52.037 0.047 0.000 0.682 12 A CB 1.338 20.351 19.000 0.021 0.000 1.278 12 A HN 0.372 nan 8.150 nan 0.000 0.410 13 L N 1.624 122.825 121.223 -0.036 0.000 2.376 13 L HA 0.826 5.166 4.340 -0.000 0.000 0.275 13 L C -1.508 175.312 176.870 -0.083 0.000 0.987 13 L CA -0.344 54.445 54.840 -0.085 0.000 0.828 13 L CB 1.822 43.755 42.059 -0.210 0.000 1.249 13 L HN 0.629 nan 8.230 nan 0.000 0.409 14 V N 4.767 124.628 119.914 -0.088 0.000 2.808 14 V HA 1.004 5.124 4.120 -0.000 0.000 0.308 14 V C 0.316 176.179 176.094 -0.386 0.000 1.099 14 V CA 0.177 62.382 62.300 -0.158 0.000 0.920 14 V CB 1.216 33.005 31.823 -0.057 0.000 1.014 14 V HN 1.175 nan 8.190 nan 0.000 0.425 15 G N 4.292 112.710 108.800 -0.637 0.000 2.396 15 G HA2 0.276 4.236 3.960 -0.000 0.000 0.254 15 G HA3 0.276 4.236 3.960 -0.000 0.000 0.254 15 G C -1.480 173.048 174.900 -0.620 0.000 1.248 15 G CA 0.089 44.377 45.100 -1.354 0.000 1.033 15 G HN 1.301 nan 8.290 nan 0.000 0.502 16 D N -1.890 118.239 120.400 -0.451 0.000 2.665 16 D HA 0.752 5.392 4.640 -0.000 0.000 0.287 16 D C 0.752 177.043 176.300 -0.015 0.000 1.266 16 D CA 0.796 54.709 54.000 -0.144 0.000 0.830 16 D CB 0.769 41.525 40.800 -0.075 0.000 1.356 16 D HN 2.244 nan 8.370 nan 0.000 0.437 17 G N 0.078 108.877 108.800 -0.001 0.000 2.641 17 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 17 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 17 G C 0.414 175.312 174.900 -0.003 0.000 1.315 17 G CA 0.243 45.360 45.100 0.028 0.000 0.907 17 G HN 0.619 nan 8.290 nan 0.000 0.572 18 N N 0.628 119.340 118.700 0.021 0.000 2.381 18 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 18 N C 1.806 177.275 175.510 -0.067 0.000 1.025 18 N CA 1.666 54.714 53.050 -0.004 0.000 0.888 18 N CB -0.085 38.442 38.487 0.067 0.000 0.965 18 N HN 0.632 nan 8.380 nan 0.000 0.438 19 E N 0.131 120.350 120.200 0.032 0.000 2.479 19 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 19 E C 0.203 176.914 176.600 0.184 0.000 1.049 19 E CA -0.235 56.231 56.400 0.110 0.000 0.870 19 E CB 0.317 30.110 29.700 0.155 0.000 0.944 19 E HN -0.025 nan 8.360 nan 0.000 0.492 20 V N 1.078 120.992 119.914 0.000 0.000 2.814 20 V HA 0.163 4.283 4.120 -0.000 0.000 0.307 20 V C -0.119 175.986 176.094 0.018 0.000 1.089 20 V CA 0.276 62.528 62.300 -0.080 0.000 1.212 20 V CB 0.571 32.300 31.823 -0.157 0.000 0.912 20 V HN 0.227 nan 8.190 nan 0.000 0.497 21 A N 6.140 128.997 122.820 0.061 0.000 2.318 21 A HA 0.573 4.893 4.320 -0.000 0.000 0.317 21 A C -0.567 177.118 177.584 0.169 0.000 1.159 21 A CA -0.558 51.574 52.037 0.158 0.000 0.799 21 A CB 0.539 19.650 19.000 0.185 0.000 1.194 21 A HN 1.122 nan 8.150 nan 0.000 0.479 22 H N 3.115 122.243 119.070 0.097 0.000 2.469 22 H HA 0.658 5.214 4.556 0.000 0.000 0.342 22 H C -1.414 173.938 175.328 0.040 0.000 1.115 22 H CA -0.930 55.130 56.048 0.020 0.000 1.204 22 H CB 0.834 30.544 29.762 -0.086 0.000 1.492 22 H HN 0.453 nan 8.280 nan 0.000 0.499 23 I N 4.754 125.407 120.570 0.138 0.000 2.499 23 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 23 I C -0.852 175.221 176.117 -0.074 0.000 1.048 23 I CA -0.650 60.623 61.300 -0.046 0.000 1.062 23 I CB 1.794 39.791 38.000 -0.005 0.000 1.238 23 I HN 0.693 nan 8.210 nan 0.000 0.426 24 D N 6.567 126.874 120.400 -0.156 0.000 2.192 24 D HA 0.649 5.289 4.640 -0.000 0.000 0.246 24 D C -0.665 175.625 176.300 -0.017 0.000 1.042 24 D CA -0.161 53.805 54.000 -0.057 0.000 0.847 24 D CB 3.072 43.847 40.800 -0.042 0.000 1.186 24 D HN 0.365 nan 8.370 nan 0.000 0.461 25 L N 2.031 123.272 121.223 0.030 0.000 2.445 25 L HA 0.596 4.936 4.340 -0.000 0.000 0.262 25 L C -1.667 175.249 176.870 0.077 0.000 0.974 25 L CA -0.572 54.298 54.840 0.050 0.000 0.822 25 L CB 2.007 44.077 42.059 0.020 0.000 1.339 25 L HN 0.321 nan 8.230 nan 0.000 0.409 26 I N 4.929 125.563 120.570 0.108 0.000 2.647 26 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 26 I C -1.121 175.062 176.117 0.109 0.000 1.078 26 I CA -0.618 60.742 61.300 0.101 0.000 1.048 26 I CB 2.379 40.448 38.000 0.114 0.000 1.239 26 I HN 0.546 nan 8.210 nan 0.000 0.421 27 I N 3.709 124.330 120.570 0.086 0.000 2.722 27 I HA 0.862 5.032 4.170 -0.000 0.000 0.295 27 I C -0.858 175.307 176.117 0.080 0.000 1.161 27 I CA -0.014 61.339 61.300 0.087 0.000 1.032 27 I CB 2.178 40.210 38.000 0.052 0.000 1.244 27 I HN 0.695 nan 8.210 nan 0.000 0.421 28 G N 6.087 114.948 108.800 0.102 0.000 2.576 28 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 28 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 28 G C -3.432 171.543 174.900 0.124 0.000 1.442 28 G CA -0.823 44.331 45.100 0.090 0.000 0.792 28 G HN 0.368 nan 8.290 nan 0.000 0.491 29 P HA 0.367 nan 4.420 nan 0.000 0.279 29 P C -0.328 177.070 177.300 0.165 0.000 1.276 29 P CA -0.584 62.577 63.100 0.102 0.000 0.801 29 P CB 1.297 33.026 31.700 0.048 0.000 1.127 30 R N -0.670 119.933 120.500 0.172 0.000 2.698 30 R HA 0.280 4.620 4.340 -0.000 0.000 0.266 30 R C 1.341 177.684 176.300 0.071 0.000 1.026 30 R CA 1.205 57.411 56.100 0.177 0.000 1.102 30 R CB -0.821 29.552 30.300 0.122 0.000 0.978 30 R HN 0.913 nan 8.270 nan 0.000 0.436 31 G N 0.561 109.379 108.800 0.031 0.000 2.205 31 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 31 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 31 G C 0.120 175.020 174.900 0.001 0.000 0.980 31 G CA 0.476 45.582 45.100 0.010 0.000 0.632 31 G HN 0.754 nan 8.290 nan 0.000 0.533 32 S N -0.594 115.107 115.700 0.001 0.000 2.747 32 S HA 0.777 5.247 4.470 -0.000 0.000 0.300 32 S C -1.338 173.247 174.600 -0.025 0.000 1.121 32 S CA -0.804 57.395 58.200 -0.001 0.000 0.995 32 S CB 2.685 65.898 63.200 0.021 0.000 1.113 32 S HN -0.105 nan 8.310 nan 0.000 0.547 33 P HA 0.054 nan 4.420 nan 0.000 0.222 33 P C 1.331 178.617 177.300 -0.023 0.000 1.147 33 P CA 1.500 64.587 63.100 -0.022 0.000 0.790 33 P CB -0.186 31.509 31.700 -0.009 0.000 0.780 34 A N -0.155 122.663 122.820 -0.003 0.000 1.930 34 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 34 A C 2.303 179.847 177.584 -0.067 0.000 1.175 34 A CA 1.608 53.661 52.037 0.027 0.000 0.627 34 A CB -1.083 17.971 19.000 0.091 0.000 0.815 34 A HN 0.204 nan 8.150 nan 0.000 0.443 35 E N -0.790 119.274 120.200 -0.227 0.000 2.072 35 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 35 E C 2.079 178.484 176.600 -0.325 0.000 0.985 35 E CA 1.592 57.603 56.400 -0.649 0.000 0.801 35 E CB -0.222 29.128 29.700 -0.583 0.000 0.750 35 E HN 0.572 nan 8.360 nan 0.000 0.452 36 T N -0.801 113.658 114.554 -0.159 0.000 2.821 36 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 36 T C 1.802 176.470 174.700 -0.053 0.000 1.046 36 T CA 1.447 63.495 62.100 -0.086 0.000 1.139 36 T CB -0.235 68.597 68.868 -0.061 0.000 0.871 36 T HN 0.253 nan 8.240 nan 0.000 0.454 37 A N 0.061 122.855 122.820 -0.044 0.000 1.969 37 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 37 A C 2.037 179.602 177.584 -0.032 0.000 1.169 37 A CA 1.249 53.258 52.037 -0.047 0.000 0.635 37 A CB -1.049 17.926 19.000 -0.042 0.000 0.810 37 A HN 0.665 nan 8.150 nan 0.000 0.445 38 F N 0.417 120.285 119.950 -0.136 0.000 2.075 38 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 38 F C 2.442 178.193 175.800 -0.081 0.000 1.113 38 F CA 2.081 60.027 58.000 -0.090 0.000 1.218 38 F CB -0.478 38.448 39.000 -0.124 0.000 0.984 38 F HN 0.298 nan 8.300 nan 0.000 0.472 39 C N 0.972 120.365 119.300 0.155 0.000 2.453 39 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 39 C C 2.596 177.561 174.990 -0.042 0.000 1.262 39 C CA 1.212 60.279 59.018 0.083 0.000 1.718 39 C CB -1.456 26.329 27.740 0.074 0.000 2.031 39 C HN 0.552 nan 8.230 nan 0.000 0.480 40 N N 0.942 119.610 118.700 -0.054 0.000 2.166 40 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 40 N C 1.918 177.360 175.510 -0.115 0.000 1.019 40 N CA 1.757 54.763 53.050 -0.072 0.000 0.856 40 N CB -0.672 37.773 38.487 -0.069 0.000 0.993 40 N HN 0.641 nan 8.380 nan 0.000 0.426 41 G N 1.047 109.746 108.800 -0.169 0.000 2.443 41 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 41 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 41 G C 1.611 176.385 174.900 -0.209 0.000 1.131 41 G CA 0.237 45.201 45.100 -0.226 0.000 0.775 41 G HN 0.227 nan 8.290 nan 0.000 0.547 42 L N 0.579 121.655 121.223 -0.245 0.000 2.109 42 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 42 L C 2.731 179.545 176.870 -0.094 0.000 1.086 42 L CA 1.176 55.894 54.840 -0.203 0.000 0.760 42 L CB -0.116 41.787 42.059 -0.261 0.000 0.910 42 L HN 0.053 nan 8.230 nan 0.000 0.437 43 V N -0.559 119.310 119.914 -0.075 0.000 2.591 43 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 43 V C 1.137 177.214 176.094 -0.029 0.000 1.053 43 V CA 1.098 63.376 62.300 -0.037 0.000 1.068 43 V CB -0.797 31.010 31.823 -0.027 0.000 0.689 43 V HN 0.526 nan 8.190 nan 0.000 0.462 44 N N 1.369 120.042 118.700 -0.045 0.000 2.500 44 N HA 0.195 4.935 4.740 -0.000 0.000 0.236 44 N C -0.524 174.977 175.510 -0.015 0.000 1.022 44 N CA -0.094 52.937 53.050 -0.033 0.000 0.935 44 N CB 0.230 38.685 38.487 -0.052 0.000 1.147 44 N HN 0.500 nan 8.380 nan 0.000 0.512 45 N N 1.802 120.512 118.700 0.016 0.000 2.381 45 N HA 0.476 5.216 4.740 -0.000 0.000 0.294 45 N C -1.269 174.287 175.510 0.077 0.000 1.216 45 N CA -0.856 52.227 53.050 0.055 0.000 0.803 45 N CB 1.346 39.872 38.487 0.064 0.000 1.372 45 N HN 0.466 nan 8.380 nan 0.000 0.500 46 K N 0.033 120.511 120.400 0.129 0.000 2.499 46 K HA 0.245 4.565 4.320 -0.000 0.000 0.277 46 K C -1.185 175.540 176.600 0.209 0.000 1.025 46 K CA -0.765 55.616 56.287 0.155 0.000 0.900 46 K CB 0.725 33.307 32.500 0.137 0.000 1.494 46 K HN 0.553 nan 8.250 nan 0.000 0.442 47 H N -0.127 119.025 119.070 0.137 0.000 3.125 47 H HA 0.216 4.772 4.556 -0.000 0.000 0.310 47 H C 1.337 176.779 175.328 0.192 0.000 0.980 47 H CA 2.800 58.922 56.048 0.124 0.000 1.422 47 H CB -0.102 29.718 29.762 0.097 0.000 1.432 47 H HN 0.905 nan 8.280 nan 0.000 0.577 48 G N 3.570 112.097 108.800 -0.454 0.000 2.245 48 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 48 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 48 G C 0.005 174.578 174.900 -0.545 0.000 0.985 48 G CA 0.433 45.273 45.100 -0.433 0.000 0.625 48 G HN 0.545 nan 8.290 nan 0.000 0.536 49 F N 1.117 121.045 119.950 -0.036 0.000 2.577 49 F HA 0.656 5.182 4.527 -0.000 0.000 0.344 49 F C 0.368 176.187 175.800 0.031 0.000 1.145 49 F CA -0.247 57.763 58.000 0.017 0.000 0.996 49 F CB 2.178 41.198 39.000 0.034 0.000 1.248 49 F HN 0.078 nan 8.300 nan 0.000 0.447 50 T N 1.524 116.155 114.554 0.129 0.000 2.938 50 T HA 0.821 5.171 4.350 -0.000 0.000 0.285 50 T C -0.664 174.108 174.700 0.120 0.000 1.028 50 T CA -0.459 61.714 62.100 0.122 0.000 1.005 50 T CB 1.272 70.227 68.868 0.146 0.000 1.157 50 T HN 0.617 nan 8.240 nan 0.000 0.550 51 S N 2.212 117.959 115.700 0.078 0.000 2.536 51 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 51 S C -1.308 173.287 174.600 -0.008 0.000 1.134 51 S CA -0.937 57.297 58.200 0.057 0.000 0.897 51 S CB 1.466 64.681 63.200 0.025 0.000 1.094 51 S HN 0.865 nan 8.310 nan 0.000 0.473 52 L N -0.117 121.073 121.223 -0.055 0.000 2.479 52 L HA 0.725 5.065 4.340 -0.000 0.000 0.255 52 L C -1.739 175.108 176.870 -0.038 0.000 1.026 52 L CA -1.100 53.708 54.840 -0.054 0.000 0.842 52 L CB 0.924 42.908 42.059 -0.126 0.000 1.444 52 L HN 0.652 nan 8.230 nan 0.000 0.409 53 L N 2.318 123.546 121.223 0.009 0.000 2.283 53 L HA 0.574 4.914 4.340 -0.000 0.000 0.287 53 L C 0.848 177.752 176.870 0.058 0.000 1.073 53 L CA 0.095 54.975 54.840 0.068 0.000 0.822 53 L CB 0.495 42.619 42.059 0.109 0.000 1.186 53 L HN 0.902 nan 8.230 nan 0.000 0.436 54 A N 4.873 127.726 122.820 0.055 0.000 2.488 54 A HA 0.501 4.821 4.320 -0.000 0.000 0.249 54 A C -0.084 177.530 177.584 0.049 0.000 1.083 54 A CA -0.082 51.973 52.037 0.030 0.000 0.768 54 A CB 0.115 19.125 19.000 0.017 0.000 1.017 54 A HN 0.738 nan 8.150 nan 0.000 0.496 55 V N 2.314 122.259 119.914 0.052 0.000 2.914 55 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 55 V C 0.787 176.924 176.094 0.072 0.000 1.084 55 V CA -0.503 61.835 62.300 0.063 0.000 0.963 55 V CB 1.776 33.646 31.823 0.078 0.000 1.025 55 V HN 1.022 nan 8.190 nan 0.000 0.432 56 I N -0.111 120.497 120.570 0.063 0.000 3.427 56 I HA 0.671 4.841 4.170 -0.000 0.000 0.288 56 I C 0.471 176.706 176.117 0.196 0.000 1.249 56 I CA 1.010 62.352 61.300 0.072 0.000 1.421 56 I CB 0.131 38.136 38.000 0.008 0.000 1.086 56 I HN 0.971 nan 8.210 nan 0.000 0.448 57 A N 1.176 124.075 122.820 0.132 0.000 2.608 57 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 57 A C -2.980 174.650 177.584 0.077 0.000 1.066 57 A CA -0.976 51.127 52.037 0.109 0.000 0.676 57 A CB 0.373 19.426 19.000 0.088 0.000 1.277 57 A HN -0.034 nan 8.150 nan 0.000 0.413 58 P HA 0.109 nan 4.420 nan 0.000 0.264 58 P C 0.039 177.367 177.300 0.046 0.000 1.183 58 P CA 0.694 63.825 63.100 0.051 0.000 0.763 58 P CB 0.164 31.886 31.700 0.036 0.000 0.807 59 N N -0.194 118.534 118.700 0.047 0.000 2.741 59 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 59 N C -0.556 174.979 175.510 0.040 0.000 1.112 59 N CA 0.726 53.800 53.050 0.041 0.000 0.750 59 N CB -1.051 37.455 38.487 0.032 0.000 1.119 59 N HN 0.285 nan 8.380 nan 0.000 0.561 60 L N 0.586 121.837 121.223 0.047 0.000 2.489 60 L HA 0.417 4.757 4.340 -0.000 0.000 0.257 60 L C -2.389 174.508 176.870 0.046 0.000 1.215 60 L CA -1.385 53.481 54.840 0.042 0.000 0.915 60 L CB 1.404 43.489 42.059 0.042 0.000 1.146 60 L HN -0.172 nan 8.230 nan 0.000 0.494 61 P HA 0.184 nan 4.420 nan 0.000 0.275 61 P C -0.183 177.136 177.300 0.032 0.000 1.228 61 P CA -0.324 62.805 63.100 0.048 0.000 0.786 61 P CB 0.739 32.475 31.700 0.059 0.000 0.927 62 C N 2.136 121.453 119.300 0.028 0.000 2.595 62 C HA 0.559 5.019 4.460 -0.000 0.000 0.384 62 C C 0.116 175.107 174.990 0.002 0.000 1.289 62 C CA -0.570 58.454 59.018 0.010 0.000 2.372 62 C CB -0.307 27.434 27.740 0.002 0.000 2.593 62 C HN 0.393 nan 8.230 nan 0.000 0.639 63 K N 2.507 122.896 120.400 -0.019 0.000 2.443 63 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 63 K C -2.654 173.914 176.600 -0.054 0.000 0.933 63 K CA -1.717 54.541 56.287 -0.048 0.000 0.792 63 K CB 2.008 34.476 32.500 -0.052 0.000 1.185 63 K HN 0.556 nan 8.250 nan 0.000 0.425 64 P HA -0.036 nan 4.420 nan 0.000 0.268 64 P C -0.378 176.858 177.300 -0.106 0.000 1.208 64 P CA -0.224 62.795 63.100 -0.136 0.000 0.777 64 P CB 0.440 32.050 31.700 -0.150 0.000 0.875 65 N N 1.174 119.756 118.700 -0.196 0.000 2.294 65 N HA 0.009 4.749 4.740 -0.000 0.000 0.263 65 N C -0.015 175.574 175.510 0.132 0.000 1.281 65 N CA 1.016 54.016 53.050 -0.084 0.000 0.846 65 N CB -0.299 37.959 38.487 -0.380 0.000 1.061 65 N HN 0.368 nan 8.380 nan 0.000 0.478 66 T N 2.649 117.386 114.554 0.304 0.000 2.840 66 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 66 T C -0.206 174.700 174.700 0.344 0.000 0.991 66 T CA -0.571 61.719 62.100 0.318 0.000 0.964 66 T CB 1.347 70.298 68.868 0.137 0.000 0.954 66 T HN 0.242 nan 8.240 nan 0.000 0.438 67 L N 4.924 126.347 121.223 0.334 0.000 2.265 67 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 67 L C -0.310 176.660 176.870 0.167 0.000 1.033 67 L CA -0.518 54.367 54.840 0.074 0.000 0.814 67 L CB 0.948 42.873 42.059 -0.223 0.000 1.203 67 L HN 0.727 nan 8.230 nan 0.000 0.423 68 M N 6.779 126.422 119.600 0.072 0.000 2.180 68 M HA 0.588 5.068 4.480 -0.000 0.000 0.350 68 M C -1.714 174.608 176.300 0.035 0.000 1.125 68 M CA -0.463 54.821 55.300 -0.026 0.000 1.031 68 M CB 0.817 33.350 32.600 -0.112 0.000 1.623 68 M HN 0.608 nan 8.290 nan 0.000 0.451 69 F N 3.011 122.922 119.950 -0.065 0.000 2.601 69 F HA 0.590 5.117 4.527 -0.000 0.000 0.309 69 F C -1.047 174.746 175.800 -0.012 0.000 1.089 69 F CA -1.225 56.748 58.000 -0.044 0.000 0.940 69 F CB 0.810 39.805 39.000 -0.009 0.000 1.273 69 F HN 0.649 nan 8.300 nan 0.000 0.450 70 N N 1.833 120.581 118.700 0.081 0.000 2.518 70 N HA 0.235 4.975 4.740 -0.000 0.000 0.283 70 N C -0.329 175.297 175.510 0.194 0.000 1.119 70 N CA -0.617 52.436 53.050 0.004 0.000 0.983 70 N CB 1.944 40.371 38.487 -0.100 0.000 1.139 70 N HN 0.689 nan 8.380 nan 0.000 0.465 71 K N 0.570 121.050 120.400 0.133 0.000 2.354 71 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 71 K C -0.167 176.540 176.600 0.178 0.000 1.038 71 K CA 0.010 56.467 56.287 0.283 0.000 1.052 71 K CB 0.520 33.214 32.500 0.322 0.000 0.861 71 K HN 0.403 nan 8.250 nan 0.000 0.535 72 V N 1.714 121.558 119.914 -0.117 0.000 2.448 72 V HA 0.138 4.258 4.120 -0.000 0.000 0.295 72 V C 0.240 176.164 176.094 -0.283 0.000 1.025 72 V CA -0.877 61.267 62.300 -0.259 0.000 0.859 72 V CB 1.796 33.313 31.823 -0.511 0.000 0.988 72 V HN 0.097 nan 8.190 nan 0.000 0.431 73 T N 5.785 120.171 114.554 -0.281 0.000 2.946 73 T HA 0.187 4.537 4.350 -0.000 0.000 0.312 73 T C -0.152 174.339 174.700 -0.347 0.000 1.066 73 T CA 0.394 62.140 62.100 -0.591 0.000 1.138 73 T CB -0.231 68.549 68.868 -0.146 0.000 1.014 73 T HN 0.421 nan 8.240 nan 0.000 0.544 74 I N 5.911 126.194 120.570 -0.479 0.000 2.307 74 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 74 I C 0.705 176.599 176.117 -0.371 0.000 1.021 74 I CA -0.525 60.538 61.300 -0.394 0.000 1.224 74 I CB 1.097 38.917 38.000 -0.300 0.000 1.376 74 I HN 0.623 nan 8.210 nan 0.000 0.470 75 N N 4.199 122.642 118.700 -0.429 0.000 2.220 75 N HA 0.074 4.814 4.740 -0.000 0.000 0.195 75 N C -0.662 174.694 175.510 -0.257 0.000 1.123 75 N CA 0.092 52.969 53.050 -0.288 0.000 0.874 75 N CB 0.307 38.692 38.487 -0.170 0.000 0.995 75 N HN 0.692 nan 8.380 nan 0.000 0.498 76 D N -2.426 117.784 120.400 -0.317 0.000 2.622 76 D HA 0.416 5.056 4.640 -0.000 0.000 0.255 76 D C 0.515 176.700 176.300 -0.192 0.000 1.246 76 D CA -0.699 53.173 54.000 -0.213 0.000 0.795 76 D CB 0.520 41.194 40.800 -0.210 0.000 1.369 76 D HN -0.137 nan 8.370 nan 0.000 0.425 77 A N 0.487 123.224 122.820 -0.137 0.000 1.958 77 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 77 A C 2.087 179.599 177.584 -0.120 0.000 1.178 77 A CA 2.261 54.225 52.037 -0.122 0.000 0.642 77 A CB -0.802 18.140 19.000 -0.096 0.000 0.816 77 A HN 0.614 nan 8.150 nan 0.000 0.453 78 R N -0.549 119.874 120.500 -0.128 0.000 2.094 78 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 78 R C 2.478 178.702 176.300 -0.126 0.000 1.137 78 R CA 2.273 58.303 56.100 -0.116 0.000 0.943 78 R CB -0.333 29.891 30.300 -0.128 0.000 0.850 78 R HN 0.748 nan 8.270 nan 0.000 0.433 79 Q N -0.844 118.837 119.800 -0.198 0.000 2.119 79 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 79 Q C 2.123 178.061 176.000 -0.104 0.000 0.972 79 Q CA 1.344 57.022 55.803 -0.208 0.000 0.847 79 Q CB -0.066 28.441 28.738 -0.385 0.000 0.903 79 Q HN 0.421 nan 8.270 nan 0.000 0.433 80 A N 0.604 123.373 122.820 -0.085 0.000 1.877 80 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 80 A C 2.368 180.028 177.584 0.126 0.000 1.186 80 A CA 1.341 53.400 52.037 0.037 0.000 0.620 80 A CB -0.820 18.130 19.000 -0.082 0.000 0.822 80 A HN 0.207 nan 8.150 nan 0.000 0.443 81 V N 0.307 120.226 119.914 0.009 0.000 2.392 81 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 81 V C 2.660 178.795 176.094 0.068 0.000 1.059 81 V CA 2.366 64.683 62.300 0.028 0.000 1.051 81 V CB -0.958 30.851 31.823 -0.024 0.000 0.658 81 V HN 0.669 nan 8.190 nan 0.000 0.455 82 Q N -1.201 118.618 119.800 0.032 0.000 2.119 82 Q HA -0.234 4.105 4.340 -0.000 0.000 0.201 82 Q C 2.204 178.229 176.000 0.043 0.000 0.972 82 Q CA 1.855 57.673 55.803 0.025 0.000 0.847 82 Q CB -0.306 28.430 28.738 -0.003 0.000 0.903 82 Q HN 0.593 nan 8.270 nan 0.000 0.433 83 M N 0.131 119.766 119.600 0.058 0.000 2.067 83 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 83 M C 1.341 177.616 176.300 -0.042 0.000 1.069 83 M CA 1.760 57.055 55.300 -0.009 0.000 1.117 83 M CB -0.197 32.392 32.600 -0.018 0.000 1.334 83 M HN 0.085 nan 8.290 nan 0.000 0.407 84 F N -0.242 119.693 119.950 -0.025 0.000 2.456 84 F HA 0.208 4.736 4.527 0.000 0.000 0.298 84 F C 2.027 177.832 175.800 0.008 0.000 1.104 84 F CA 0.829 58.824 58.000 -0.007 0.000 1.435 84 F CB -1.164 37.827 39.000 -0.016 0.000 1.078 84 F HN 0.289 nan 8.300 nan 0.000 0.546 85 G N 0.613 109.511 108.800 0.164 0.000 2.593 85 G HA2 0.013 3.973 3.960 -0.000 0.000 0.212 85 G HA3 0.013 3.973 3.960 -0.000 0.000 0.212 85 G C -0.933 174.017 174.900 0.083 0.000 1.934 85 G CA 0.279 45.436 45.100 0.094 0.000 0.861 85 G HN 0.032 nan 8.290 nan 0.000 0.629 86 P HA -0.141 nan 4.420 nan 0.000 0.214 86 P C 2.029 179.380 177.300 0.085 0.000 1.163 86 P CA 2.574 65.714 63.100 0.066 0.000 0.889 86 P CB -0.231 31.485 31.700 0.027 0.000 0.790 87 A N 0.121 122.971 122.820 0.050 0.000 1.877 87 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 87 A C 2.574 180.170 177.584 0.020 0.000 1.186 87 A CA 2.063 54.119 52.037 0.031 0.000 0.620 87 A CB -1.669 17.329 19.000 -0.003 0.000 0.822 87 A HN 0.257 nan 8.150 nan 0.000 0.443 88 Q N -1.412 118.391 119.800 0.005 0.000 2.061 88 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 88 Q C 2.022 178.055 176.000 0.054 0.000 0.984 88 Q CA 2.169 57.966 55.803 -0.009 0.000 0.846 88 Q CB -0.294 28.433 28.738 -0.018 0.000 0.902 88 Q HN 0.823 nan 8.270 nan 0.000 0.421 89 H N -0.807 118.274 119.070 0.018 0.000 2.353 89 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 89 H C 1.776 177.150 175.328 0.075 0.000 1.090 89 H CA 2.061 58.132 56.048 0.039 0.000 1.327 89 H CB -0.512 29.268 29.762 0.029 0.000 1.383 89 H HN 0.417 nan 8.280 nan 0.000 0.508 90 G N -0.550 108.307 108.800 0.095 0.000 2.418 90 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 90 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 90 G C 1.858 176.811 174.900 0.088 0.000 1.158 90 G CA 1.068 46.253 45.100 0.142 0.000 0.771 90 G HN 0.365 nan 8.290 nan 0.000 0.545 91 V N 1.591 121.513 119.914 0.012 0.000 2.295 91 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 91 V C 3.344 179.406 176.094 -0.053 0.000 1.049 91 V CA 2.061 64.337 62.300 -0.040 0.000 1.024 91 V CB -0.930 30.863 31.823 -0.050 0.000 0.648 91 V HN 0.469 nan 8.190 nan 0.000 0.447 92 A N -0.434 122.355 122.820 -0.051 0.000 1.908 92 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 92 A C 2.222 179.767 177.584 -0.065 0.000 1.181 92 A CA 2.143 54.146 52.037 -0.057 0.000 0.627 92 A CB -0.477 18.489 19.000 -0.056 0.000 0.818 92 A HN 0.422 nan 8.150 nan 0.000 0.445 93 M N -0.585 118.965 119.600 -0.084 0.000 2.229 93 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 93 M C 2.478 178.860 176.300 0.136 0.000 1.063 93 M CA 1.396 56.712 55.300 0.026 0.000 1.114 93 M CB -1.407 31.201 32.600 0.013 0.000 1.387 93 M HN 0.505 nan 8.290 nan 0.000 0.420 94 A N 0.020 122.812 122.820 -0.047 0.000 1.902 94 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 94 A C 2.430 179.903 177.584 -0.185 0.000 1.181 94 A CA 1.619 53.397 52.037 -0.431 0.000 0.623 94 A CB -0.917 17.707 19.000 -0.627 0.000 0.818 94 A HN 0.279 nan 8.150 nan 0.000 0.443 95 V N -0.402 119.448 119.914 -0.107 0.000 2.295 95 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 95 V C 2.749 178.820 176.094 -0.038 0.000 1.049 95 V CA 2.363 64.625 62.300 -0.064 0.000 1.024 95 V CB -0.699 31.102 31.823 -0.037 0.000 0.648 95 V HN 0.626 nan 8.190 nan 0.000 0.447 96 Q N -0.035 119.753 119.800 -0.020 0.000 2.119 96 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 96 Q C 1.830 177.836 176.000 0.009 0.000 0.972 96 Q CA 1.675 57.475 55.803 -0.004 0.000 0.847 96 Q CB -0.400 28.340 28.738 0.002 0.000 0.903 96 Q HN 0.617 nan 8.270 nan 0.000 0.433 97 D N -0.666 119.754 120.400 0.033 0.000 2.219 97 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 97 D C 1.429 177.739 176.300 0.017 0.000 0.970 97 D CA 1.189 55.223 54.000 0.056 0.000 0.851 97 D CB -0.188 40.704 40.800 0.153 0.000 0.943 97 D HN 0.359 nan 8.370 nan 0.000 0.488 98 A N 0.292 123.101 122.820 -0.018 0.000 1.969 98 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 98 A C 2.429 180.003 177.584 -0.016 0.000 1.169 98 A CA 0.854 52.876 52.037 -0.026 0.000 0.635 98 A CB -0.428 18.543 19.000 -0.048 0.000 0.810 98 A HN 0.141 nan 8.150 nan 0.000 0.445 99 V N -0.251 119.654 119.914 -0.015 0.000 2.283 99 V HA -0.174 3.945 4.120 -0.000 0.000 0.243 99 V C 3.063 179.153 176.094 -0.006 0.000 1.039 99 V CA 1.699 63.990 62.300 -0.014 0.000 1.016 99 V CB -1.250 30.562 31.823 -0.019 0.000 0.650 99 V HN 0.582 nan 8.190 nan 0.000 0.449 100 A N 0.090 122.911 122.820 0.002 0.000 1.917 100 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 100 A C 2.039 179.628 177.584 0.008 0.000 1.182 100 A CA 2.214 54.256 52.037 0.008 0.000 0.633 100 A CB -0.535 18.476 19.000 0.017 0.000 0.819 100 A HN 0.680 nan 8.150 nan 0.000 0.448 101 E N -1.730 118.476 120.200 0.010 0.000 2.502 101 E HA 0.269 4.619 4.350 -0.000 0.000 0.194 101 E C 1.187 177.789 176.600 0.003 0.000 1.062 101 E CA 0.278 56.684 56.400 0.010 0.000 0.867 101 E CB -0.149 29.560 29.700 0.015 0.000 0.888 101 E HN 0.802 nan 8.360 nan 0.000 0.510 102 G N 1.205 110.004 108.800 -0.002 0.000 2.179 102 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 102 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 102 G C 0.916 175.812 174.900 -0.007 0.000 0.977 102 G CA 0.395 45.492 45.100 -0.005 0.000 0.641 102 G HN 0.318 nan 8.290 nan 0.000 0.533 103 I N 0.180 120.745 120.570 -0.008 0.000 2.226 103 I HA 0.064 4.234 4.170 -0.000 0.000 0.245 103 I C 1.379 177.488 176.117 -0.013 0.000 1.100 103 I CA 1.186 62.480 61.300 -0.011 0.000 1.374 103 I CB -0.052 37.939 38.000 -0.014 0.000 1.057 103 I HN 0.202 nan 8.210 nan 0.000 0.413 104 I N 2.730 123.290 120.570 -0.017 0.000 2.328 104 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 104 I C -2.213 173.892 176.117 -0.020 0.000 1.012 104 I CA -2.097 59.190 61.300 -0.020 0.000 1.195 104 I CB 1.179 39.163 38.000 -0.027 0.000 1.350 104 I HN -0.195 nan 8.210 nan 0.000 0.464 105 P HA -0.021 nan 4.420 nan 0.000 0.264 105 P C 0.534 177.821 177.300 -0.022 0.000 1.193 105 P CA 0.058 63.147 63.100 -0.017 0.000 0.763 105 P CB 1.114 32.805 31.700 -0.015 0.000 0.810 106 A N 4.279 127.087 122.820 -0.019 0.000 2.032 106 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 106 A C 1.483 179.052 177.584 -0.026 0.000 1.165 106 A CA 2.035 54.059 52.037 -0.022 0.000 0.645 106 A CB -1.015 17.976 19.000 -0.016 0.000 0.807 106 A HN 0.600 nan 8.150 nan 0.000 0.453 107 D N -0.957 119.429 120.400 -0.023 0.000 2.340 107 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 107 D C 1.041 177.323 176.300 -0.030 0.000 1.039 107 D CA 0.752 54.738 54.000 -0.024 0.000 0.866 107 D CB -0.215 40.574 40.800 -0.018 0.000 0.913 107 D HN 0.635 nan 8.370 nan 0.000 0.523 108 E N -0.390 119.789 120.200 -0.036 0.000 2.485 108 E HA 0.275 4.625 4.350 -0.000 0.000 0.213 108 E C 1.830 178.389 176.600 -0.067 0.000 0.923 108 E CA 0.269 56.642 56.400 -0.044 0.000 1.054 108 E CB 0.459 30.138 29.700 -0.035 0.000 1.077 108 E HN 0.248 nan 8.360 nan 0.000 0.509 109 A N 1.828 124.609 122.820 -0.065 0.000 2.032 109 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 109 A C 1.561 179.072 177.584 -0.122 0.000 1.165 109 A CA 1.580 53.567 52.037 -0.084 0.000 0.645 109 A CB -0.265 18.698 19.000 -0.062 0.000 0.807 109 A HN 0.094 nan 8.150 nan 0.000 0.453 110 D N -0.349 119.984 120.400 -0.111 0.000 2.340 110 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 110 D C -0.082 176.106 176.300 -0.186 0.000 1.039 110 D CA 0.472 54.390 54.000 -0.136 0.000 0.866 110 D CB 0.087 40.833 40.800 -0.089 0.000 0.913 110 D HN 0.444 nan 8.370 nan 0.000 0.523 111 D N 0.368 120.658 120.400 -0.183 0.000 2.599 111 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 111 D C 0.398 176.562 176.300 -0.226 0.000 1.313 111 D CA -0.015 53.873 54.000 -0.186 0.000 0.815 111 D CB 1.590 42.340 40.800 -0.083 0.000 1.077 111 D HN 0.126 nan 8.370 nan 0.000 0.492 112 L N -0.072 120.948 121.223 -0.337 0.000 2.301 112 L HA 0.502 4.842 4.340 -0.000 0.000 0.264 112 L C -1.116 175.416 176.870 -0.564 0.000 1.016 112 L CA -1.009 53.672 54.840 -0.265 0.000 0.821 112 L CB 1.758 43.741 42.059 -0.128 0.000 1.346 112 L HN -0.158 nan 8.230 nan 0.000 0.429 113 Y N -0.013 120.220 120.300 -0.111 0.000 2.442 113 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 113 Y C -0.499 175.409 175.900 0.013 0.000 0.976 113 Y CA -0.860 57.155 58.100 -0.143 0.000 1.040 113 Y CB 2.282 40.622 38.460 -0.201 0.000 1.228 113 Y HN 0.036 nan 8.280 nan 0.000 0.451 114 V N 4.747 124.800 119.914 0.231 0.000 2.604 114 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 114 V C -0.635 175.644 176.094 0.308 0.000 1.043 114 V CA -0.945 61.480 62.300 0.208 0.000 0.888 114 V CB 1.878 33.770 31.823 0.115 0.000 0.995 114 V HN 0.561 nan 8.190 nan 0.000 0.429 115 L N 4.990 126.373 121.223 0.268 0.000 2.319 115 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 115 L C -0.903 176.134 176.870 0.278 0.000 1.005 115 L CA -0.685 54.365 54.840 0.350 0.000 0.828 115 L CB 1.872 44.130 42.059 0.331 0.000 1.227 115 L HN 0.368 nan 8.230 nan 0.000 0.415 116 V N 2.004 122.013 119.914 0.159 0.000 2.376 116 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 116 V C 0.534 176.120 176.094 -0.846 0.000 1.015 116 V CA -0.546 61.647 62.300 -0.177 0.000 0.834 116 V CB 1.587 33.335 31.823 -0.125 0.000 1.001 116 V HN 0.844 nan 8.190 nan 0.000 0.428 117 G N 3.757 112.020 108.800 -0.895 0.000 2.319 117 G HA2 0.581 4.541 3.960 -0.000 0.000 0.308 117 G HA3 0.581 4.541 3.960 -0.000 0.000 0.308 117 G C -0.371 174.240 174.900 -0.481 0.000 1.117 117 G CA -0.365 44.029 45.100 -1.176 0.000 0.903 117 G HN 0.915 nan 8.290 nan 0.000 0.436 118 V N 0.988 120.682 119.914 -0.365 0.000 2.667 118 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 118 V C -0.997 175.120 176.094 0.039 0.000 1.048 118 V CA -1.434 60.794 62.300 -0.120 0.000 0.928 118 V CB 1.873 33.631 31.823 -0.109 0.000 1.004 118 V HN 0.512 nan 8.190 nan 0.000 0.444 119 F N 4.992 124.930 119.950 -0.020 0.000 2.443 119 F HA 0.656 5.183 4.527 0.000 0.000 0.369 119 F C -0.289 175.636 175.800 0.208 0.000 1.090 119 F CA -0.748 57.303 58.000 0.085 0.000 1.129 119 F CB 0.718 39.793 39.000 0.124 0.000 1.367 119 F HN 0.468 nan 8.300 nan 0.000 0.465 120 I N 5.432 126.063 120.570 0.101 0.000 2.307 120 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 120 I C 0.279 176.514 176.117 0.197 0.000 1.021 120 I CA -0.550 60.854 61.300 0.173 0.000 1.224 120 I CB 0.618 38.653 38.000 0.058 0.000 1.376 120 I HN 0.450 nan 8.210 nan 0.000 0.470 121 H N 4.653 123.775 119.070 0.086 0.000 2.871 121 H HA -0.068 4.488 4.556 -0.000 0.000 0.355 121 H C -0.041 175.407 175.328 0.199 0.000 1.092 121 H CA -0.392 55.737 56.048 0.136 0.000 1.420 121 H CB 1.030 30.897 29.762 0.175 0.000 1.400 121 H HN 0.660 nan 8.280 nan 0.000 0.604 122 W N 1.576 122.904 121.300 0.046 0.000 2.350 122 W HA -0.123 4.537 4.660 0.000 0.000 0.289 122 W C 1.846 178.392 176.519 0.044 0.000 1.215 122 W CA 0.886 58.238 57.345 0.012 0.000 1.236 122 W CB -0.243 29.210 29.460 -0.012 0.000 1.130 122 W HN 0.697 nan 8.180 nan 0.000 0.541 123 E N -0.268 120.124 120.200 0.320 0.000 2.427 123 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 123 E C 1.151 177.835 176.600 0.140 0.000 1.028 123 E CA 0.520 57.041 56.400 0.203 0.000 0.864 123 E CB -0.580 29.231 29.700 0.185 0.000 0.813 123 E HN 0.016 nan 8.360 nan 0.000 0.514 124 A N 0.470 123.374 122.820 0.141 0.000 2.561 124 A HA 0.360 4.680 4.320 -0.000 0.000 0.234 124 A C 0.964 178.579 177.584 0.052 0.000 1.055 124 A CA 0.933 53.020 52.037 0.083 0.000 0.756 124 A CB 0.296 19.343 19.000 0.079 0.000 0.986 124 A HN 0.263 nan 8.150 nan 0.000 0.505 125 A N 1.098 123.938 122.820 0.035 0.000 1.999 125 A HA 0.276 4.596 4.320 -0.000 0.000 0.190 125 A C 0.513 178.098 177.584 0.002 0.000 1.737 125 A CA 0.512 52.560 52.037 0.018 0.000 1.257 125 A CB 0.132 19.146 19.000 0.023 0.000 1.401 125 A HN 0.697 nan 8.150 nan 0.000 0.430 126 D N 1.272 121.671 120.400 -0.002 0.000 2.402 126 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 126 D C -0.128 176.147 176.300 -0.043 0.000 1.226 126 D CA -0.125 53.860 54.000 -0.025 0.000 0.918 126 D CB 0.565 41.346 40.800 -0.032 0.000 1.043 126 D HN 0.160 nan 8.370 nan 0.000 0.506 127 D N 2.939 123.317 120.400 -0.037 0.000 2.149 127 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 127 D C 1.763 178.027 176.300 -0.061 0.000 0.990 127 D CA 1.227 55.205 54.000 -0.037 0.000 0.839 127 D CB 0.028 40.811 40.800 -0.030 0.000 0.948 127 D HN 0.564 nan 8.370 nan 0.000 0.460 128 A N 0.724 123.497 122.820 -0.078 0.000 1.972 128 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 128 A C 2.075 179.547 177.584 -0.186 0.000 1.169 128 A CA 1.389 53.364 52.037 -0.103 0.000 0.635 128 A CB -0.263 18.681 19.000 -0.093 0.000 0.810 128 A HN 0.157 nan 8.150 nan 0.000 0.446 129 K N -0.583 119.673 120.400 -0.239 0.000 2.116 129 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 129 K C 1.729 178.083 176.600 -0.409 0.000 1.052 129 K CA 0.983 56.961 56.287 -0.516 0.000 0.952 129 K CB -0.235 31.984 32.500 -0.469 0.000 0.729 129 K HN 0.488 nan 8.250 nan 0.000 0.446 130 I N 1.424 121.907 120.570 -0.145 0.000 2.127 130 I HA -0.356 3.813 4.170 -0.000 0.000 0.241 130 I C 2.825 178.942 176.117 0.001 0.000 1.075 130 I CA 1.448 62.739 61.300 -0.016 0.000 1.334 130 I CB -0.250 37.755 38.000 0.008 0.000 1.040 130 I HN 0.283 nan 8.210 nan 0.000 0.405 131 Q N 1.380 121.169 119.800 -0.019 0.000 2.030 131 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 131 Q C 2.298 178.327 176.000 0.049 0.000 0.986 131 Q CA 2.075 57.899 55.803 0.035 0.000 0.843 131 Q CB -0.081 28.681 28.738 0.039 0.000 0.904 131 Q HN 0.343 nan 8.270 nan 0.000 0.420 132 K N -0.587 119.781 120.400 -0.055 0.000 2.026 132 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 132 K C 1.930 178.625 176.600 0.158 0.000 1.048 132 K CA 1.633 57.906 56.287 -0.022 0.000 0.929 132 K CB -0.329 32.063 32.500 -0.179 0.000 0.713 132 K HN 0.402 nan 8.250 nan 0.000 0.439 133 Y N 0.699 121.048 120.300 0.081 0.000 2.242 133 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 133 Y C 2.319 178.269 175.900 0.083 0.000 1.137 133 Y CA 0.406 58.551 58.100 0.074 0.000 1.181 133 Y CB -0.069 38.418 38.460 0.044 0.000 0.989 133 Y HN 0.233 nan 8.280 nan 0.000 0.527 134 N N -0.180 118.660 118.700 0.232 0.000 2.188 134 N HA -0.208 4.532 4.740 -0.000 0.000 0.184 134 N C 1.664 177.247 175.510 0.122 0.000 1.018 134 N CA 1.168 54.305 53.050 0.145 0.000 0.858 134 N CB -0.490 38.057 38.487 0.100 0.000 0.989 134 N HN 0.418 nan 8.380 nan 0.000 0.426 135 Y N 2.286 122.615 120.300 0.047 0.000 2.128 135 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 135 Y C 2.166 178.088 175.900 0.037 0.000 1.154 135 Y CA 1.703 59.816 58.100 0.022 0.000 1.149 135 Y CB -0.108 38.359 38.460 0.012 0.000 0.976 135 Y HN 0.073 nan 8.280 nan 0.000 0.505 136 E N -0.028 120.325 120.200 0.255 0.000 2.072 136 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 136 E C 2.357 178.968 176.600 0.020 0.000 0.985 136 E CA 0.868 57.357 56.400 0.149 0.000 0.801 136 E CB -0.314 29.526 29.700 0.234 0.000 0.750 136 E HN 0.587 nan 8.360 nan 0.000 0.452 137 A N 0.873 123.721 122.820 0.046 0.000 1.930 137 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 137 A C 2.331 179.897 177.584 -0.030 0.000 1.175 137 A CA 1.655 53.703 52.037 0.018 0.000 0.627 137 A CB -0.669 18.363 19.000 0.055 0.000 0.815 137 A HN 0.149 nan 8.150 nan 0.000 0.443 138 T N -0.328 114.181 114.554 -0.075 0.000 2.737 138 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 138 T C 1.991 176.597 174.700 -0.158 0.000 1.038 138 T CA 1.663 63.695 62.100 -0.114 0.000 1.144 138 T CB -0.167 68.618 68.868 -0.139 0.000 0.866 138 T HN 0.671 nan 8.240 nan 0.000 0.434 139 K N 0.908 121.148 120.400 -0.266 0.000 2.063 139 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 139 K C 2.287 178.816 176.600 -0.118 0.000 1.048 139 K CA 1.082 57.218 56.287 -0.251 0.000 0.928 139 K CB -0.397 31.879 32.500 -0.372 0.000 0.713 139 K HN 0.250 nan 8.250 nan 0.000 0.442 140 L N 0.746 121.921 121.223 -0.081 0.000 2.017 140 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 140 L C 2.188 179.040 176.870 -0.029 0.000 1.073 140 L CA 1.640 56.458 54.840 -0.038 0.000 0.745 140 L CB -0.287 41.761 42.059 -0.019 0.000 0.894 140 L HN 0.300 nan 8.230 nan 0.000 0.432 141 S N 0.026 115.709 115.700 -0.029 0.000 2.382 141 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 141 S C 1.834 176.423 174.600 -0.018 0.000 1.027 141 S CA 1.276 59.468 58.200 -0.014 0.000 0.991 141 S CB -0.262 62.933 63.200 -0.009 0.000 0.823 141 S HN 0.358 nan 8.310 nan 0.000 0.469 142 I N 1.227 121.775 120.570 -0.037 0.000 2.202 142 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 142 I C 2.786 178.890 176.117 -0.022 0.000 1.091 142 I CA 1.249 62.531 61.300 -0.031 0.000 1.368 142 I CB -0.403 37.566 38.000 -0.051 0.000 1.058 142 I HN 0.266 nan 8.210 nan 0.000 0.410 143 Q N 1.492 121.275 119.800 -0.028 0.000 2.045 143 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 143 Q C 2.246 178.241 176.000 -0.009 0.000 0.991 143 Q CA 1.988 57.780 55.803 -0.018 0.000 0.851 143 Q CB -0.177 28.550 28.738 -0.018 0.000 0.911 143 Q HN 0.290 nan 8.270 nan 0.000 0.418 144 R N -0.584 119.912 120.500 -0.008 0.000 2.073 144 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 144 R C 2.325 178.627 176.300 0.003 0.000 1.134 144 R CA 1.205 57.304 56.100 -0.002 0.000 0.952 144 R CB -0.578 29.722 30.300 0.001 0.000 0.850 144 R HN 0.384 nan 8.270 nan 0.000 0.433 145 A N 0.582 123.404 122.820 0.004 0.000 1.858 145 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 145 A C 2.326 179.914 177.584 0.008 0.000 1.190 145 A CA 1.599 53.642 52.037 0.010 0.000 0.617 145 A CB -0.689 18.320 19.000 0.015 0.000 0.827 145 A HN 0.137 nan 8.150 nan 0.000 0.443 146 V N 1.088 121.003 119.914 0.003 0.000 2.490 146 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 146 V C 1.505 177.600 176.094 0.002 0.000 1.061 146 V CA 1.909 64.210 62.300 0.002 0.000 1.064 146 V CB -0.797 31.024 31.823 -0.003 0.000 0.670 146 V HN 0.567 nan 8.190 nan 0.000 0.461 147 N N 0.107 118.807 118.700 0.001 0.000 2.270 147 N HA 0.132 4.872 4.740 -0.000 0.000 0.198 147 N C 1.303 176.815 175.510 0.003 0.000 1.117 147 N CA 0.872 53.923 53.050 0.001 0.000 0.845 147 N CB 0.798 39.285 38.487 -0.000 0.000 0.980 147 N HN 0.540 nan 8.380 nan 0.000 0.486 148 G N 1.850 110.653 108.800 0.005 0.000 2.333 148 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 148 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 148 G C -0.474 174.429 174.900 0.005 0.000 1.059 148 G CA 0.157 45.261 45.100 0.006 0.000 1.050 148 G HN 0.457 nan 8.290 nan 0.000 0.508 149 E N 0.502 120.704 120.200 0.005 0.000 2.227 149 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 149 E C -2.480 174.122 176.600 0.004 0.000 0.907 149 E CA -2.298 54.104 56.400 0.003 0.000 0.786 149 E CB 2.401 32.102 29.700 0.001 0.000 1.191 149 E HN 0.225 nan 8.360 nan 0.000 0.411 150 P HA 0.115 nan 4.420 nan 0.000 0.279 150 P C -0.605 176.696 177.300 0.002 0.000 1.239 150 P CA -0.502 62.598 63.100 0.001 0.000 0.789 150 P CB 0.820 32.519 31.700 -0.002 0.000 0.933 151 K N 1.767 122.168 120.400 0.001 0.000 2.414 151 K HA 0.141 4.461 4.320 -0.000 0.000 0.272 151 K C 1.595 178.196 176.600 0.001 0.000 0.993 151 K CA 0.099 56.387 56.287 0.002 0.000 0.964 151 K CB 0.396 32.897 32.500 0.001 0.000 0.925 151 K HN 0.522 nan 8.250 nan 0.000 0.487 152 A N 2.576 125.398 122.820 0.002 0.000 1.870 152 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 152 A C 2.199 179.783 177.584 0.000 0.000 1.224 152 A CA 3.097 55.135 52.037 0.002 0.000 0.650 152 A CB -1.079 17.922 19.000 0.002 0.000 0.836 152 A HN 0.834 nan 8.150 nan 0.000 0.454 153 S N -0.409 115.291 115.700 0.000 0.000 2.387 153 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 153 S C 1.747 176.346 174.600 -0.001 0.000 1.035 153 S CA 1.688 59.888 58.200 -0.000 0.000 1.014 153 S CB -1.244 61.956 63.200 -0.000 0.000 0.836 153 S HN 0.353 nan 8.310 nan 0.000 0.466 154 V N 1.772 121.685 119.914 -0.001 0.000 2.295 154 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 154 V C 2.652 178.744 176.094 -0.003 0.000 1.049 154 V CA 1.786 64.085 62.300 -0.002 0.000 1.024 154 V CB -0.907 30.914 31.823 -0.002 0.000 0.648 154 V HN 0.481 nan 8.190 nan 0.000 0.447 155 V N -0.164 119.748 119.914 -0.003 0.000 2.515 155 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 155 V C 2.534 178.626 176.094 -0.004 0.000 1.058 155 V CA 2.346 64.644 62.300 -0.004 0.000 1.064 155 V CB -0.967 30.855 31.823 -0.003 0.000 0.675 155 V HN 0.617 nan 8.190 nan 0.000 0.461 156 T N 0.008 114.561 114.554 -0.002 0.000 2.708 156 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 156 T C 1.563 176.261 174.700 -0.003 0.000 1.037 156 T CA 1.465 63.563 62.100 -0.002 0.000 1.146 156 T CB -0.263 68.604 68.868 -0.001 0.000 0.865 156 T HN 0.570 nan 8.240 nan 0.000 0.435 157 E N 0.711 120.909 120.200 -0.003 0.000 2.512 157 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 157 E C 1.738 178.335 176.600 -0.004 0.000 1.083 157 E CA 0.206 56.605 56.400 -0.003 0.000 0.873 157 E CB 0.043 29.741 29.700 -0.003 0.000 0.897 157 E HN 0.496 nan 8.360 nan 0.000 0.514 158 Q N -0.624 119.173 119.800 -0.005 0.000 2.246 158 Q HA 0.181 4.521 4.340 -0.000 0.000 0.222 158 Q C 1.524 177.520 176.000 -0.007 0.000 0.851 158 Q CA -0.070 55.729 55.803 -0.006 0.000 0.945 158 Q CB 0.689 29.423 28.738 -0.007 0.000 1.122 158 Q HN 0.037 nan 8.270 nan 0.000 0.508 159 R N 0.483 120.980 120.500 -0.006 0.000 2.335 159 R HA 0.129 4.469 4.340 -0.000 0.000 0.210 159 R C -0.091 176.206 176.300 -0.005 0.000 0.892 159 R CA 0.543 56.639 56.100 -0.006 0.000 1.048 159 R CB 0.644 30.941 30.300 -0.005 0.000 1.067 159 R HN 0.072 nan 8.270 nan 0.000 0.524 160 K N 0.000 120.397 120.400 -0.004 0.000 2.780 160 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 160 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 160 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543